[4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]phenyl]methylphosphonic acid

C19H25N2O8P — CID 123464389

IUPAC[4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]phenyl]methylphosphonic acid
SMILESO=C(Cc1ccc(CP(=O)(O)O)cc1)NCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C19H25N2O8P/c22-16(12-14-5-7-15(8-6-14)13-30(26,27)28)20-11-3-1-2-4-19(25)29-21-17(23)9-10-18(21)24/h5-10,23-24H,1-4,11-13H2,(H,20,22)(H2,26,27,28)
InChIKeyZCRBARUTCWAGGT-UHFFFAOYSA-N
MW440.39 g/mol
LogP1.45
Rot. Bonds11

About [4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]phenyl]methylphosphonic acid

[4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]phenyl]methylphosphonic acid (PubChem CID 123464389) has the molecular formula C19H25N2O8P and a molecular weight of 440.39 g/mol. Its IUPAC name is [4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]phenyl]methylphosphonic acid
PubChem CID123464389
Molecular FormulaC19H25N2O8P
Molecular Weight440.39 g/mol
Exact Mass440.13
IUPAC Name[4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]phenyl]methylphosphonic acid
SMILESO=C(Cc1ccc(CP(=O)(O)O)cc1)NCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C19H25N2O8P/c22-16(12-14-5-7-15(8-6-14)13-30(26,27)28)20-11-3-1-2-4-19(25)29-21-17(23)9-10-18(21)24/h5-10,23-24H,1-4,11-13H2,(H,20,22)(H2,26,27,28)
InChIKeyZCRBARUTCWAGGT-UHFFFAOYSA-N
XLogP1.45
TPSA158.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]phenyl]methylphosphonic acid?
The IUPAC name of [4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]phenyl]methylphosphonic acid (CID 123464389) is [4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]phenyl]methylphosphonic acid is O=C(Cc1ccc(CP(=O)(O)O)cc1)NCCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of [4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]phenyl]methylphosphonic acid?
The InChIKey is ZCRBARUTCWAGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N2O8P/c22-16(12-14-5-7-15(8-6-14)13-30(26,27)28)20-11-3-1-2-4-19(25)29-21-17(23)9-10-18(21)24/h5-10,23-24H,1-4,11-13H2,(H,20,22)(H2,26,27,28).
What are the key properties of [4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]phenyl]methylphosphonic acid?
[4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]phenyl]methylphosphonic acid has a molecular weight of 440.39 g/mol, XLogP of 1.45, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]phenyl]methylphosphonic acid is sourced from PubChem (CID 123464389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).